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Molecular dynamics trajectories of ZnCl2 aqueous solutions from 1 m to 30 m
Cao, Chuntian;
Zhang, Chunyi;
Wu, Xifan;
Carbone, Matthew R.;
van Dam, Hubertus;
Yoo, Shinjae;
Lu, Deyu
Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gaps
Shin, Hyeondeok;
Gasperich, Kevin;
Rojas, Tomas;
Ngo, Anh T.;
Krogel, Jaron T.;
Benali, Anouar
D3TaLES: DFT Computations for Redox-Active Small Organic Molecule
Duke-Crockett, Rebekah;
Bhat, Vinayak;
Sornberger, Parker;
Odom, Susan A.;
Risko, Chad
High-Throughput DFT data for screening of halide perovskite photocatalysts
Maitreyo Biswas, Arun Mannodi-Kanakkithodi
Minimal Molecular Building Blocks for Screening in Quasi-Two-Dimensional Organic–Inorganic Lead Halide Perovskites
McArthur, Jack;
Filip, Marina R.;
Qiu, Diana Y.
Dataset for Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources
Ward, Logan;
Pauloski, J. Gregory;
Hayot-Sasson, Valerie;
Chard, Ryan;
Babuji, Yadu;
Sivaraman, Ganesh;
Choudhury, Sutanay;
Chard, Kyle;
Thakur, Rajeev;
Foster, Ian
Prognosis of Multivariate Battery State of Performance and Health via Transformers - Data
Paulson, Noah H.;
Kubal, Joseph;
Babinec, Susan J.
GAP-ML model, training and MD dataset for "A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD"
Guo, Jicheng;
Ward, Logan;
Babuji, Yadu;
Hoyt, Nathaniel;
Williamson, Mark;
Foster, Ian;
Jackson, Nicholas;
Benmore, Chris;
Sivaraman, Ganesh
First-principles investigation of phase stability in layered NaxCrO2
Kaufman, Jonas L.;
Van der Ven, Anton
A Gapped Phase in Semimetallic T <sub>d</sub> ‐WTe <sub>2</sub> Induced by Lithium Intercalation
Wang, Mengjing;
Kumar, Aakash;
Dong, Hao;
Woods, John M.;
Pondick, Joshua V.;
Xu, Shiyu;
Hynek, David J.;
Guo, Peijun;
Qiu, Diana Y.;
Cha, Judy J.